MMsINC Database Search


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MMsINC code: MMs02269234

Type: Neutral
Formula: C₁₂H₁₅F₂NO₂

SMILES:

FCCN(Cc1cc2OCOc2cc1)CCF

InChI:

InChI=1/C12H15F2NO2/c13-3-5-15(6-4-14)8-10-1-2-11-12(7-10)17-9-16-11/h1-2,7H,3-6,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8313 kcal/mol

Physical Properties
Molecular Weight: 243.253 g/mol	logS: -1.85881	SlogP: 2.4227	Reactive groups: 1

Topological Properties
Globularity: 0.103399	Sterimol/B1: 2.25125	Sterimol/B2: 2.94962	Sterimol/B3: 3.93663
Sterimol/B4: 6.71322	Sterimol/L: 13.6043

Surface and Volume Properties
Accessible surface: 446.625	Positive charged surface: 297.028	Negative charged surface: 149.597	Volume: 221.125
Hydrophobic surface: 309.377	Hydrophilic surface: 137.248

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02269235
NCID-ZINC01621278